Gaussian 09 GINC-KIMIK2069 CBGUSER 000236667 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.2284999999998 0 1 AuxInfo=1/0/N:22,21,20,14,19,16,13,17,12,10,15,18,11,8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,8.3,11.3,12.3,14.2,15.2,16.2/rA:38SOOOONN2N2N2CCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s6s10;s4s10;s2s12;s5s13;s6s8;s6s7;s7s15;s1s9s17;s8s9;s1;s20;s21;s10;s11;s12;s13;s14;s14;s3;s4;s16;s5;s19;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18912.inp" -scrdir="/scratch/" chk=000236667.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 20 20 20 21 21 22 22 18 20 11 13 10 29 12 30 14 32 11 15 16 16 17 15 19 18 19 11 12 23 24 13 25 14 26 27 28 17 31 18 33 21 34 35 22 36 37 38 1.7445 1.8206 1.4313 1.456 1.4249 0.9837 1.4336 0.9818 1.4293 0.98 1.4757 1.4046 1.4374 1.3338 1.4096 1.3665 1.3607 1.356 1.3756 1.5585 1.548 1.1113 1.1198 1.5467 1.1107 1.5363 1.1111 1.1051 1.1083 1.4496 1.0904 1.4098 1.1032 1.49 1.1094 1.1099 1.3327 1.0937 1.0811 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 18 11 10 12 14 11 11 15 16 15 18 3 3 3 11 11 12 2 2 2 6 6 10 4 4 4 10 10 13 2 2 2 12 12 14 5 5 5 13 13 27 6 6 8 6 6 7 7 7 15 1 1 9 8 8 9 1 1 1 21 21 34 20 20 22 21 21 37 1 2 3 4 5 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 20 13 29 30 32 15 16 16 17 19 19 11 12 23 12 23 23 6 10 24 10 24 24 10 13 25 13 25 25 12 14 26 14 26 26 13 27 28 27 28 28 8 17 17 7 31 31 15 18 18 9 17 17 9 33 33 21 34 35 34 35 35 22 36 36 37 38 38 105.6531 111.5263 110.5702 110.5406 110.6553 125.887 127.7623 105.9031 106.406 113.4768 119.3147 108.9985 105.7358 110.9893 104.8053 113.837 111.9912 107.7713 107.5531 105.2006 110.3369 110.4566 115.1136 105.0808 108.6695 110.918 105.8566 112.163 113.6668 107.6046 104.8334 106.3299 113.5605 111.4999 112.3985 108.7851 111.4258 103.921 111.0322 112.6056 108.8848 129.4985 105.9596 124.5123 112.3641 120.7956 126.8279 109.349 134.3514 116.2982 113.3407 126.8451 119.8107 126.5833 117.1978 116.2189 103.2979 110.8515 111.3548 113.5859 112.3165 105.5913 123.3856 115.0267 121.5874 123.0826 123.883 113.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 20 20 18 18 18 13 13 13 11 11 11 29 29 29 30 30 30 32 32 32 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 19 19 15 15 19 19 18 18 3 3 3 12 12 12 23 23 23 3 3 3 11 11 11 23 23 23 4 4 4 10 10 10 25 25 25 2 2 2 12 12 12 26 26 26 6 6 8 8 7 7 15 15 1 1 34 34 35 35 20 20 36 36 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 20 20 21 21 21 21 18 18 20 20 20 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 9 17 21 34 35 6 10 24 12 14 26 11 12 23 10 13 25 13 27 28 2 10 24 2 10 24 8 17 8 17 7 31 7 31 6 31 15 18 6 17 9 33 1 17 8 33 2 6 24 2 6 24 2 6 24 4 13 25 4 13 25 4 13 25 2 14 26 2 14 26 2 14 26 5 27 28 5 27 28 5 27 28 7 18 7 18 1 9 1 9 22 36 22 36 22 36 37 38 37 38 -177.3598 3.3368 173.8674 -64.1281 53.113 103.3688 -15.5887 -138.7655 8.2229 129.4109 -111.3571 -88.0713 159.7318 38.0776 150.8137 -96.2479 29.3968 -80.0126 42.7189 159.8148 107.4293 -135.4058 -6.9909 -63.7909 53.3739 -178.2112 7.8918 -174.0485 -179.3161 -1.2564 173.9974 -7.2012 1.3851 -179.8135 -0.8728 -179.5864 0.0355 179.5793 178.4708 0.735 -0.3456 179.6658 -179.1259 0.2315 -0.1267 179.862 -96.4448 146.2554 20.426 16.3653 -100.9345 133.2361 139.0641 21.7643 -104.0651 -141.21 103.881 -20.6108 103.6832 -11.2258 -135.7176 -20.2037 -135.1127 100.3955 -109.8412 134.6035 6.3925 2.5835 -112.9718 118.8172 126.1336 10.5783 -117.6327 164.9192 41.9509 -80.4423 -77.8992 159.1325 36.7393 49.8479 -73.1203 164.4864 0.8019 -178.8343 178.9848 -0.6513 -0.1341 -179.3969 179.3857 0.123 97.089 -83.1056 -23.0621 156.7433 -142.8127 36.9927 179.7389 -0.4751 -0.054 179.732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 218 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72140 LenC2= 11760 LenP2D= 36750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.47D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00257 0.00318 0.00549 0.00624 0.00742 0.00845 0.01063 0.01118 0.01270 0.01471 0.01688 0.01701 0.01771 0.01820 0.01897 0.02094 0.02217 0.02877 0.02995 0.03017 0.03327 0.03588 0.04271 0.04911 0.05022 0.05071 0.05230 0.05372 0.05682 0.05811 0.06161 0.06287 0.06446 0.06496 0.06750 0.07476 0.07706 0.08493 0.10466 0.11100 0.11481 0.13519 0.13639 0.14125 0.14571 0.15645 0.15875 0.15968 0.16018 0.16053 0.16095 0.16173 0.16625 0.16908 0.17659 0.18995 0.20911 0.21239 0.22305 0.22472 0.23302 0.24139 0.24506 0.24957 0.25147 0.25317 0.25540 0.27094 0.28470 0.28792 0.29081 0.31122 0.31974 0.32486 0.32525 0.32709 0.32811 0.32861 0.33127 0.33201 0.33425 0.33672 0.34379 0.34449 0.34825 0.35761 0.35841 0.35990 0.36600 0.38069 0.39126 0.40633 0.40885 0.41655 0.41855 0.42841 0.44773 0.48181 0.49930 0.50766 0.51102 0.51387 0.52169 0.53081 0.56006 0.59044 0.74135 RFO step: Lambda=-3.61334928D-08. 1 2 3 0.00173163 0.00000136 0.00000000 0.00000074 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.42312 3.65114 2.77624 2.81658 2.76815 1.87144 2.78337 1.86885 2.78443 1.87090 2.77521 2.64694 2.65572 2.53608 2.67433 2.56403 2.58531 2.58781 2.57875 2.94740 2.91675 2.08921 2.08952 2.92034 2.08683 2.91579 2.09255 2.09203 2.08035 2.70800 2.05604 2.68988 2.06604 2.83676 2.08145 2.08435 2.56690 2.07653 2.06999 2.07352 1.84763 1.92288 1.91643 1.90616 1.90912 2.16419 2.25796 1.85893 1.83343 1.95087 2.09049 1.93566 1.85113 1.95374 1.82799 1.95221 1.93653 1.92874 1.86067 1.89291 1.99089 1.83740 1.95234 1.86129 1.96341 1.94286 1.81470 1.92823 1.94716 1.85645 1.91115 1.85984 1.96517 1.94262 1.92420 1.91458 1.95858 1.84297 1.91141 1.92699 1.90850 2.21949 1.84521 2.21831 1.97170 2.11144 2.19992 1.91551 2.35148 2.01615 1.97161 2.23956 2.07200 2.21850 2.03664 2.02804 1.91919 1.83261 1.85223 1.96106 1.96449 1.92643 2.16776 2.02338 2.09198 2.12145 2.12160 2.04012 -3.10722 0.03980 2.00859 -2.16120 -0.12061 2.09139 -0.08101 -2.18604 -0.23407 1.89395 -2.30824 -1.23943 3.06871 0.95433 2.93634 -1.36823 0.83192 -1.39437 0.73446 2.81228 1.94947 -2.23780 -0.09093 -1.11260 0.98332 3.13019 0.07853 -3.08198 -3.12715 -0.00448 3.07786 -0.08028 0.00501 3.13006 -0.00321 -3.12725 0.00021 3.13006 3.12896 0.01020 -0.00568 3.13666 -3.13097 0.00577 -0.00197 3.13887 -1.62715 2.52233 0.43932 0.36250 -1.77121 2.42897 2.46142 0.32771 -1.75530 -2.64929 1.55569 -0.53552 1.58547 -0.49273 -2.58394 -0.52386 -2.60206 1.58992 -1.55537 2.63449 0.46367 0.45165 -1.64168 2.47070 2.52998 0.43665 -1.73416 2.99755 0.84079 -1.26163 -1.22421 2.90221 0.79979 0.95670 -1.20006 2.98070 0.00275 -3.12960 3.12544 -0.00691 0.00477 -3.13114 3.13411 -0.00179 1.97054 -1.18258 -0.06386 3.06620 -2.25162 0.87844 3.11653 -0.02050 -0.01310 3.13306 0.00003 -0.00005 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00030 -0.00009 0.00003 -0.00006 0.00002 0.00002 0.00001 -0.00009 0.00000 0.00006 -0.00003 0.00000 0.00002 0.00004 0.00004 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00004 -0.00007 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00011 0.00000 0.00003 0.00001 0.00008 0.00005 -0.00005 0.00000 -0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00001 0.00005 0.00000 -0.00002 -0.00001 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0.00000 -0.00001 0.00000 0.00000 0.00015 0.00004 0.00015 -0.00012 -0.00016 -0.00004 -0.00007 0.00005 0.00002 -0.00001 -0.00007 0.00008 -0.00012 0.00046 -0.00044 -0.00047 -0.00043 -0.00100 -0.00099 -0.00109 0.00112 0.00115 0.00117 0.00137 0.00141 0.00142 -0.00134 -0.00120 -0.00127 0.00042 0.00049 0.00046 0.00018 0.00022 0.00023 0.00026 0.00031 0.00032 0.00016 -0.00023 0.00009 -0.00030 0.00005 0.00001 0.00012 0.00009 0.00011 0.00014 -0.00030 -0.00021 -0.00065 -0.00018 0.00025 0.00023 0.00026 -0.00027 -0.00003 -0.00001 0.00059 0.00048 0.00059 0.00047 0.00037 0.00048 0.00056 0.00045 0.00057 0.00025 0.00019 0.00023 0.00025 0.00019 0.00024 0.00019 0.00013 0.00018 -0.00094 -0.00085 -0.00090 -0.00079 -0.00070 -0.00075 -0.00087 -0.00078 -0.00083 0.00011 0.00002 0.00008 0.00014 0.00006 0.00011 0.00011 0.00002 0.00008 0.00037 0.00030 -0.00001 -0.00009 -0.00040 0.00022 -0.00030 0.00031 0.00025 0.00025 0.00017 0.00017 0.00044 0.00044 -0.00001 0.00001 -0.00001 0.00001 0.00013 -0.00063 -0.00023 0.00012 -0.00007 0.00004 0.00001 0.00000 -0.00015 0.00001 0.00014 -0.00006 -0.00001 0.00003 0.00007 0.00006 -0.00002 0.00004 0.00003 -0.00004 0.00003 0.00002 0.00005 -0.00004 0.00002 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00005 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00012 0.00006 0.00003 -0.00002 0.00010 -0.00004 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00006 -0.00010 -0.00002 -0.00003 0.00000 0.00009 0.00010 0.00001 0.00000 -0.00006 -0.00013 0.00009 0.00015 -0.00005 -0.00004 0.00005 -0.00007 -0.00003 0.00004 -0.00013 0.00000 0.00010 -0.00004 0.00002 0.00009 0.00003 0.00002 -0.00002 -0.00005 -0.00006 -0.00005 0.00002 0.00002 0.00001 0.00009 -0.00010 0.00000 0.00001 -0.00001 -0.00005 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00040 0.00010 0.00017 -0.00018 -0.00038 -0.00004 -0.00002 0.00007 -0.00004 -0.00008 -0.00004 0.00012 0.00052 0.00087 -0.00204 -0.00198 -0.00191 -0.00092 -0.00091 -0.00102 0.00095 0.00102 0.00098 0.00209 0.00215 0.00212 -0.00164 -0.00152 -0.00164 0.00067 0.00072 0.00067 0.00051 0.00055 0.00053 0.00063 0.00066 0.00064 0.00025 -0.00010 0.00016 -0.00019 -0.00004 -0.00016 0.00006 -0.00006 0.00010 0.00023 -0.00022 -0.00021 -0.00051 -0.00009 0.00016 0.00022 0.00012 -0.00019 -0.00002 -0.00008 0.00061 0.00052 0.00066 0.00050 0.00041 0.00056 0.00058 0.00050 0.00064 0.00012 0.00008 0.00013 0.00011 0.00007 0.00011 0.00008 0.00004 0.00009 -0.00080 -0.00072 -0.00079 -0.00061 -0.00053 -0.00061 -0.00068 -0.00060 -0.00068 -0.00005 -0.00013 -0.00001 -0.00003 -0.00011 0.00001 0.00001 -0.00007 0.00005 0.00026 0.00025 -0.00009 -0.00010 -0.00014 0.00023 -0.00013 0.00024 0.00048 0.00043 0.00021 0.00016 0.00071 0.00067 -0.00007 -0.00008 -0.00003 -0.00003 3.42325 3.65051 2.77601 2.81670 2.76808 1.87147 2.78338 1.86886 2.78429 1.87091 2.77536 2.64688 2.65571 2.53611 2.67440 2.56408 2.58529 2.58784 2.57878 2.94736 2.91678 2.08924 2.08957 2.92030 2.08685 2.91580 2.09257 2.09206 2.08035 2.70799 2.05603 2.68986 2.06605 2.83680 2.08145 2.08437 2.56690 2.07654 2.06998 2.07349 1.84751 1.92294 1.91646 1.90614 1.90922 2.16415 2.25797 1.85894 1.83339 1.95085 2.09047 1.93572 1.85103 1.95372 1.82796 1.95221 1.93662 1.92883 1.86068 1.89292 1.99082 1.83727 1.95242 1.86144 1.96336 1.94282 1.81475 1.92816 1.94712 1.85649 1.91102 1.85984 1.96528 1.94258 1.92422 1.91467 1.95861 1.84298 1.91139 1.92694 1.90844 2.21944 1.84523 2.21833 1.97170 2.11153 2.19982 1.91550 2.35149 2.01614 1.97155 2.23960 2.07202 2.21851 2.03664 2.02803 1.91959 1.83271 1.85239 1.96088 1.96410 1.92639 2.16774 2.02345 2.09194 2.12137 2.12156 2.04024 -3.10670 0.04067 2.00655 -2.16318 -0.12252 2.09047 -0.08192 -2.18706 -0.23312 1.89497 -2.30726 -1.23734 3.07086 0.95645 2.93470 -1.36975 0.83029 -1.39370 0.73518 2.81295 1.94999 -2.23725 -0.09040 -1.11197 0.98398 3.13083 0.07878 -3.08208 -3.12700 -0.00467 3.07782 -0.08045 0.00508 3.12999 -0.00311 -3.12702 -0.00001 3.12984 3.12845 0.01011 -0.00553 3.13688 -3.13085 0.00558 -0.00199 3.13879 -1.62655 2.52285 0.43998 0.36300 -1.77080 2.42952 2.46200 0.32821 -1.75466 -2.64917 1.55577 -0.53539 1.58558 -0.49266 -2.58382 -0.52378 -2.60202 1.59000 -1.55617 2.63377 0.46288 0.45104 -1.64221 2.47009 2.52930 0.43605 -1.73484 2.99750 0.84065 -1.26164 -1.22424 2.90210 0.79980 0.95671 -1.20013 2.98076 0.00300 -3.12935 3.12535 -0.00700 0.00463 -3.13090 3.13398 -0.00155 1.97102 -1.18215 -0.06366 3.06636 -2.25091 0.87911 3.11646 -0.02058 -0.01313 3.13302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.007789 0.001731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.272679e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 20 20 20 21 21 22 22 18 20 11 13 10 29 12 30 14 32 11 15 16 16 17 15 19 18 19 11 12 23 24 13 25 14 26 27 28 17 31 18 33 21 34 35 22 36 37 38 1.8114 1.9321 1.4691 1.4905 1.4648 0.9903 1.4729 0.989 1.4735 0.99 1.4686 1.4007 1.4053 1.342 1.4152 1.3568 1.3681 1.3694 1.3646 1.5597 1.5435 1.1056 1.1057 1.5454 1.1043 1.543 1.1073 1.1071 1.1009 1.433 1.088 1.4234 1.0933 1.5011 1.1015 1.103 1.3583 1.0989 1.0954 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 18 11 10 12 14 11 11 15 16 15 18 3 3 3 11 11 12 2 2 2 6 6 10 4 4 4 10 10 13 2 2 2 12 12 14 5 5 5 13 13 27 6 6 8 6 6 7 7 7 15 1 1 9 8 8 9 1 1 1 21 21 34 20 20 22 21 21 37 1 2 3 4 5 6 6 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 20 13 29 30 32 15 16 16 17 19 19 11 12 23 12 23 23 6 10 24 10 24 24 10 13 25 13 25 25 12 14 26 14 26 26 13 27 28 27 28 28 8 17 17 7 31 31 15 18 18 9 17 17 9 33 33 21 34 35 34 35 35 22 36 36 37 38 38 105.8615 110.1729 109.8031 109.2149 109.3843 123.9988 129.3715 106.5086 105.0476 111.7768 119.7762 110.905 106.0622 111.9412 104.736 111.8533 110.955 110.5086 106.6084 108.456 114.0693 105.2753 111.8608 106.6442 112.4949 111.3179 103.9745 110.4793 111.5638 106.3667 109.5009 106.5609 112.5962 111.3037 110.2486 109.6973 112.2184 105.5943 109.5159 110.4083 109.3492 127.1674 105.7228 127.1 112.9698 120.9766 126.046 109.7504 134.73 115.5167 112.9648 128.3175 118.717 127.1107 116.6909 116.1983 109.9615 105.0009 106.1247 112.3605 112.5569 110.3765 124.2037 115.9313 119.8618 121.5501 121.559 116.8904 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 20 20 18 18 18 13 13 13 11 11 11 29 29 29 30 30 30 32 32 32 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 19 19 15 15 19 19 18 18 3 3 3 12 12 12 23 23 23 3 3 3 11 11 11 23 23 23 4 4 4 10 10 10 25 25 25 2 2 2 12 12 12 26 26 26 6 6 8 8 7 7 15 15 1 1 34 34 35 35 20 20 36 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 20 20 21 21 21 18 18 20 20 20 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 9 17 21 34 35 6 10 24 12 14 26 11 12 23 10 13 25 13 27 28 2 10 24 2 10 24 8 17 8 17 7 31 7 31 6 31 15 18 6 17 9 33 1 17 8 33 2 6 24 2 6 24 2 6 24 4 13 25 4 13 25 4 13 25 2 14 26 2 14 26 2 14 26 5 27 28 5 27 28 5 27 28 7 18 7 18 1 9 1 9 22 36 22 36 22 36 37 38 37 -178.0304 2.2802 115.0839 -123.8278 -6.9105 119.8279 -4.6416 -125.2507 -13.4115 108.5154 -132.2521 -71.014 175.8244 54.6791 168.2399 -78.3939 47.6656 -79.8916 42.0815 161.1319 111.6966 -128.2164 -5.2098 -63.7471 56.3399 179.3465 4.4997 -176.5843 -179.1726 -0.2566 176.3485 -4.5998 0.2873 179.339 -0.1839 -179.1783 0.0118 179.339 179.2764 0.5847 -0.3257 179.7176 -179.3914 0.3307 -0.1129 179.844 -93.229 144.5187 25.1709 20.7695 -101.4827 139.1695 141.0287 18.7765 -100.5713 -151.7933 89.1347 -30.6829 90.8407 -28.2312 -148.0488 -30.0149 -149.0869 91.0956 -89.1162 150.9449 26.5664 25.8778 -94.0611 141.5604 144.9572 25.0183 -99.3602 171.7472 48.1737 -72.286 -70.1423 166.2842 45.8245 54.815 -68.7585 170.7818 0.1575 -179.3128 179.0745 -0.3958 0.273 -179.4009 179.5713 -0.1026 112.9038 -67.757 -3.6592 175.68 -129.0083 50.3309 178.564 -1.1743 -0.7508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2284999999998 AuxInfo=1/0/N:22,21,20,14,19,16,13,17,12,10,15,18,11,8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,8.3,11.3,12.3,14.2,15.2,16.2/rA:38SOOOONN2N2N2CCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s6s10;s4s10;s2s12;s5s13;s6s8;s6s7;s7s15;s1s9s17;s8s9;s1;s20;s21;s10;s11;s12;s13;s14;s14;s3;s4;s16;s5;s19;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.120923 0.000000 8.568341 3.180007 0.000000 7.801225 3.321582 3.475775 0.000000 10.273722 3.619850 4.757329 3.871790 0.000000 5.102851 2.348534 3.641086 3.526062 5.655424 0.000000 3.463141 4.221699 5.698593 4.356714 7.023676 2.303045 0.000000 4.586242 4.004951 4.990981 5.981255 7.618960 2.506357 3.643116 0.000000 2.599266 5.981593 7.210386 7.494720 9.520060 4.109829 3.767345 2.444316 0.000000 7.446676 2.413073 1.424926 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3.507128 2.178898 1.107053 5.998314 5.726518 7.069090 8.252014 7.506541 9.880497 10.329954 11.596021 5.161694 4.014158 3.712556 2.579613 0.000000 9.900067 2.834450 2.544649 4.155394 2.062794 4.772970 6.874039 5.994526 8.339383 3.036178 3.341670 2.720683 2.185708 1.100875 5.818185 5.602673 6.998265 8.215230 7.345600 9.971065 10.659986 11.947719 4.097354 3.495376 2.599164 3.097824 1.801411 0.000000 8.435645 3.767399 0.990323 4.359436 5.060145 3.828259 5.899003 4.465715 6.709539 2.027176 2.768149 3.284223 3.937182 4.122044 4.500571 4.869901 5.718025 6.741318 5.697259 8.789295 9.860392 11.148902 2.390461 2.524137 3.403041 5.005186 4.794093 3.327360 0.000000 8.667753 3.817840 4.321921 0.988954 3.967761 4.359041 5.105176 6.770830 8.324436 3.283701 4.022764 2.026387 2.843336 3.994887 5.738610 3.917447 6.092416 7.510497 7.965821 7.898743 8.527798 9.568187 3.393583 5.074774 2.340022 2.631538 4.845228 4.473140 5.144760 0.000000 5.735235 3.204780 4.611111 2.247913 5.774542 2.175476 2.168692 4.558995 5.600106 3.147323 2.905157 3.104246 3.498641 5.027480 3.280930 1.088009 3.250677 4.644416 5.512175 5.073099 5.793030 6.949711 2.961606 3.914471 4.113194 3.463567 5.531409 5.401366 5.033305 2.941028 0.000000 11.162475 4.075176 4.989967 4.475475 0.990038 6.268950 7.844199 8.020312 10.100641 4.893249 5.166965 3.664233 2.810424 2.029681 7.502905 6.571766 8.365203 9.691778 9.335105 10.811879 11.214024 12.375492 5.803254 5.728107 3.432996 2.644959 2.330916 2.876155 5.929258 4.178409 5.995030 0.000000 4.747112 5.974179 6.625523 7.923765 9.483120 4.537712 5.208711 2.100160 2.091603 6.263538 5.104241 7.527120 7.372934 8.053165 3.253438 5.486252 3.824490 3.330863 1.093302 6.299058 7.152938 8.377314 6.301449 4.407570 8.384326 7.993537 7.977685 7.792509 6.081648 8.865333 6.533625 9.942820 0.000000 2.459243 8.122333 9.343175 7.763114 11.370448 5.986989 3.819087 6.364175 4.868240 8.070167 7.445751 8.625424 8.966893 10.428814 5.461369 5.107952 4.050944 3.686279 6.011631 1.101455 2.173636 2.686667 7.475937 7.879353 9.600686 8.926931 10.710330 10.673585 9.265604 8.377018 5.657437 11.555146 6.923238 0.000000 2.476555 6.379657 7.867159 6.174429 9.628867 4.379650 2.124206 5.134136 4.184614 6.535787 5.827309 6.990780 7.218507 8.684265 4.041105 3.416598 2.650294 2.822281 5.083685 1.102990 2.177227 3.311284 6.074012 6.350730 8.009196 7.146536 8.940066 8.989434 7.896241 6.797129 3.982349 9.783540 6.116333 1.809921 0.000000 3.145177 7.356294 9.556320 7.779640 10.666068 5.861608 3.917070 6.285941 5.021858 8.235431 7.209687 8.507914 8.310551 9.689793 5.400091 5.049151 4.142319 3.932155 6.024232 2.214403 1.098852 2.130485 8.034082 7.655819 9.587809 8.031101 9.682116 10.169315 9.657220 8.277880 5.575433 10.624544 6.919975 3.128112 2.551849 0.000000 4.710736 9.725221 11.833066 9.745786 12.857549 8.192237 6.062870 8.641550 7.091581 10.465652 9.568937 10.658408 10.561270 11.987668 7.756590 7.231231 6.408494 6.038429 8.250348 3.525967 2.145247 1.095392 10.148301 10.066502 11.700917 10.186020 12.017398 12.509490 11.938777 10.135833 7.609116 12.760892 9.090486 3.778378 4.222547 2.478740 0.000000 4.107056 9.859126 11.512853 9.545860 13.029156 7.995277 5.749689 8.405598 6.731590 10.168452 9.440541 10.513274 10.673042 12.152047 7.510971 7.008563 6.082280 5.633703 7.964827 2.793434 2.146912 1.097260 9.670598 9.926457 11.515361 10.429027 12.325027 12.551244 11.526756 10.009004 7.421700 13.058680 8.818682 2.494306 3.648149 3.116636 1.868448 0.000000 0.5255415 0.1167242 0.1031286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72140 LenC2= 11716 LenP2D= 36505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.42D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1421.15852491497 -1421.15587747034 0.002647444624 -1421.44317306587 -0.287295595530 -1421.44880609758 -0.005633031705 -1421.49007680424 -0.041270706663 -1421.49388918908 -0.003812384833 -1421.49438963780 -0.000500448724 -1421.49443033847 -0.000040700672 -1421.49443614734 -0.000005808870 -1421.49449318004 -0.000057032699 -1421.49449558846 -0.000002408423 -1421.49449414734 0.000001441128 -1421.49449612177 -0.000001974437 -1421.49449614004 -0.000000018270 -1421.49449614121 -0.000000001163 -1421.49449614139 -0.000000000185 -1421.49449614143 -0.000000000040 -1421.49449614136 0.000000000068 -1421.49449614 18 1.416634725001e+03 -7.229106040688e+03 2.445575574214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58971947e+00 -1.10797008e+00 -1.09548995e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025411917 0.015250921 0.009606962 0.002042253 0.005819158 0.015362852 0.021068234 0.018195451 -0.004302641 -0.011355015 -0.017174008 -0.021351662 0.020695323 -0.018480014 -0.010483754 -0.018124750 0.002881517 0.000432420 -0.004341509 -0.006180733 -0.002023512 0.012289244 -0.003530584 -0.002752993 0.008062097 0.017887004 0.008913393 0.002761212 0.001053715 0.007661097 -0.015333123 0.000532185 -0.001924409 -0.004936686 -0.001766641 0.003812305 0.012263019 0.005481567 0.011175548 -0.000738476 0.006426959 0.001543585 -0.011944689 -0.000717571 -0.001678154 0.007076511 0.016921159 0.007172484 0.023659158 0.001715045 -0.000980440 0.013584882 0.003539892 0.001615603 -0.008367002 -0.002422724 -0.000536465 0.018238626 -0.021444846 -0.014550739 0.009910431 -0.011312743 0.011825711 -0.016721049 -0.002842084 -0.015449858 -0.000423615 -0.005387653 0.005455498 -0.007847667 -0.005391156 -0.011988189 -0.003954465 0.004415618 0.004768806 0.006774896 -0.001616157 -0.003917543 -0.003831442 0.002947937 0.000996168 -0.007854310 0.001888575 0.001322052 -0.000163553 0.004979563 0.000501521 0.001143723 -0.005165734 -0.001421717 -0.001441956 0.000552241 -0.000649383 -0.002256418 -0.006489002 0.002769082 0.000896445 -0.005713155 -0.003243757 -0.004878863 0.000851606 0.004374221 -0.004447015 0.004780723 -0.000243724 -0.004305824 -0.001238570 0.001558260 -0.009624507 -0.005598226 0.003954284 0.007837797 0.006350761 -0.007322911 0.025411917 0.009303083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1421.51981183868 -1421.51982235326 -0.000010514589 -1421.51982222597 0.000000127292 -1421.51982243859 -0.000000212620 -1421.51982245012 -0.000000011526 -1421.51982245353 -0.000000003413 -1421.51982245370 -0.000000000163 -1421.51982245376 -0.000000000060 -1421.51982245371 0.000000000047 -1421.51982245 9 1.415915255529e+03 -7.192575324711e+03 2.427627448690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.097310 -18.796548 -18.796400 -18.792185 -18.780744 -14.077565 -14.018375 -14.015599 -14.008892 -10.016498 -9.990719 -9.989518 -9.988119 -9.983958 -9.977773 -9.975075 -9.971457 -9.957552 -9.955316 -9.923015 -9.911037 -9.896720 -7.698003 -5.721175 -5.715475 -5.708248 -0.991476 -0.967960 -0.960117 -0.953110 -0.944249 -0.908619 -0.849987 -0.819282 -0.743173 -0.734003 -0.721745 -0.712585 -0.679455 -0.643541 -0.623762 -0.602316 -0.593187 -0.584154 -0.562797 -0.530335 -0.524900 -0.509628 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0.05587 -0.04192 -0.00825 -0.01736 0.00633 -0.03824 -0.00524 0.00611 0.09850 -0.05033 0.05787 -0.00944 -0.00853 -0.04885 0.00194 0.00063 -0.00027 -0.00003 -0.00241 -0.01663 0.00804 -0.03964 -0.00839 0.07996 -0.02828 -0.00104 0.00186 0.00192 0.00256 -0.00036 -0.00096 0.00034 -0.00054 -0.00190 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74110 1.22724 0.97914 1.00625 1.09476 0.84164 1.79323 1.79716 1.80340 0.21173 0.21114 0.21000 0.63255 0.68199 0.76387 0.44820 0.56830 0.70853 1.13243 0.85929 0.94944 0.91880 1.13372 1.09133 1.17438 0.33281 0.27125 0.39061 1.13235 0.85945 0.94411 0.92595 1.11069 0.98113 1.34717 0.41211 0.21652 0.52231 1.13232 0.85948 0.94047 0.92592 1.15762 1.06660 1.21994 0.42533 0.29803 0.45055 1.13237 0.85949 0.94741 0.90905 1.16480 1.01390 1.25254 0.43757 0.23591 0.48410 1.15922 0.83094 0.83198 0.70109 0.97824 1.03691 1.07590 0.08292 0.18775 0.28905 1.15981 0.83024 0.88632 0.78698 1.00133 0.96542 0.94143 0.05171 0.20613 0.26624 1.15975 0.83033 0.88747 0.73440 1.08928 0.92819 0.91434 0.18282 0.10355 0.20535 1.15973 0.83037 0.88493 0.73687 1.08727 0.94842 0.89861 0.14841 0.11346 0.17874 1.17444 0.81400 0.74546 0.57774 0.80964 0.81779 0.92420 0.05679 0.06947 0.16855 1.17448 0.81398 0.75033 0.58427 0.78260 0.86662 0.87904 0.03389 0.12325 0.10431 1.17444 0.81401 0.74679 0.57080 0.89639 0.81970 0.83692 0.15773 0.03869 0.07980 1.17452 0.81393 0.75388 0.53498 0.78861 0.90188 0.84452 0.02974 0.17856 0.05303 1.17442 0.81420 0.74602 0.62733 0.77498 0.89688 0.91458 0.06927 0.19593 0.18293 1.17428 0.81404 0.77048 0.25202 0.87287 0.86838 0.85209 0.06699 0.05004 0.12938 1.17444 0.81410 0.78523 0.45742 0.88630 0.85679 0.81797 0.09123 0.15997 0.17501 1.17426 0.81394 0.75347 0.37077 0.91765 0.85274 0.85226 -0.15474 0.10141 0.17260 1.17443 0.81399 0.74835 0.68572 0.89371 0.84513 0.80938 0.08655 0.13951 0.18140 1.17446 0.81423 0.78287 0.47668 0.83368 0.89360 0.83006 0.20676 0.17355 0.19221 1.17433 0.81410 0.71885 0.86236 0.99347 0.78808 0.86683 0.24782 0.11062 0.19881 1.17451 0.81422 0.76502 0.41668 0.87349 0.81979 0.87439 0.03934 0.05287 0.13142 1.17447 0.81433 0.75811 0.57701 0.86690 0.86222 0.87394 0.15472 0.23030 0.24506 0.51102 0.21823 0.50842 0.20869 0.50895 0.20666 0.51539 0.24436 0.51290 0.26252 0.51160 0.22273 0.48427 0.15784 0.48438 0.15728 0.50302 0.17495 0.48978 0.16750 0.51477 0.23531 0.51006 0.22742 0.49489 0.16284 0.51377 0.24702 0.51262 0.26669 0.51234 0.27034 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.279772 -0.254057 -0.451788 -0.476264 -0.437157 -0.173987 -0.095608 -0.035467 0.013199 -0.158095 -0.112772 -0.135266 -0.073647 -0.396548 0.149431 -0.218476 0.145642 -0.378191 -0.378099 -0.775268 0.038264 -0.557055 0.270747 0.282884 0.284394 0.240250 0.224582 0.265668 0.357889 0.358348 0.322034 0.342715 0.249920 0.262520 0.342267 0.239208 0.220695 0.217317 0.00000 1.75249122e+00 -1.22139434e+00 -7.28547166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4544 -3.1045 -1.8518 5.7366 -147.2507 -122.8098 -136.5659 0.4361 6.3943 -3.6548 -11.7086 12.7323 -1.0238 0.4361 6.3943 -3.6548 41.2867 -55.5007 -64.6548 114.6024 -119.2341 -48.7445 45.7519 -19.5784 -16.7468 1.6607 -11490.5199 -1706.6599 -901.9462 326.0209 181.2446 102.9458 -285.5320 -153.5035 -265.6607 -1788.5802 -1799.4174 -418.2993 -177.1906 -72.7601 4.6705 0 -1421.5198225 4.43E-9 1.496E-5 -8.7050283,9.4661907,-0.7611624,0.3242227,4.754029,-2.7172557 C01 [X(C13H16N4O4S1)] 1.7524912 -1.2213943 -0.7285472 @ -0.000042891 -0.000024568 -0.000046301 -0.000014527 0.000035697 -0.000005413 -0.000018444 -0.000020100 -0.000024294 -0.000005893 -0.000018972 0.000012604 -0.000005771 0.000006160 0.000010953 -0.000007159 0.000008565 -0.000019826 -0.000022129 -0.000025216 -0.000019510 0.000010668 -0.000004885 0.000005649 -0.000003573 0.000000813 -0.000009097 0.000021112 0.000015832 0.000006096 -0.000001504 -0.000020724 0.000008903 0.000001697 0.000009750 0.000010773 0.000020680 -0.000016406 -0.000016801 0.000001426 -0.000001184 -0.000010090 -0.000006233 -0.000001112 0.000015181 0.000025829 0.000008997 0.000022507 -0.000015144 0.000008709 -0.000009608 0.000056164 -0.000011395 0.000027483 -0.000005467 0.000013411 -0.000007666 0.000001679 0.000044042 0.000041146 0.000014390 -0.000004232 -0.000011622 -0.000016683 -0.000000282 -0.000008494 -0.000001480 0.000001242 -0.000005899 0.000001020 0.000008327 0.000006416 0.000003070 -0.000005869 -0.000001307 -0.000009373 -0.000002200 0.000001812 0.000005680 0.000002713 0.000004711 -0.000002589 -0.000001016 -0.000000334 0.000001647 0.000004946 0.000011908 0.000005576 0.000003012 -0.000010919 -0.000007394 -0.000006136 -0.000004833 0.000000647 -0.000007790 -0.000003606 0.000004133 0.000004510 -0.000002316 -0.000011666 0.000003313 0.000000209 0.000000714 -0.000014328 0.000010598 0.000000798 -0.000004202 0.000000683 0.000007228 0.000004986 0.000011858 0.000013761 0.000005594 0.000008448 308.2284999999998 AuxInfo=1/0/N:22,21,20,14,19,16,13,17,12,10,15,18,11,8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,8.3,11.3,12.3,14.2,15.2,16.2/rA:38SOOOONN2N2N2CCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s6s10;s4s10;s2s12;s5s13;s6s8;s6s7;s7s15;s1s9s17;s8s9;s1;s20;s21;s10;s11;s12;s13;s14;s14;s3;s4;s16;s5;s19;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000236667 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H16N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2284999999998 0 1 AuxInfo=1/0/N:22,21,20,14,19,16,13,17,12,10,15,18,11,8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,8.3,11.3,12.3,14.2,15.2,16.2/rA:38SOOOONN2N2N2CCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s6s10;s4s10;s2s12;s5s13;s6s8;s6s7;s7s15;s1s9s17;s8s9;s1;s20;s21;s10;s11;s12;s13;s14;s14;s3;s4;s16;s5;s19;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20008.inp" -scrdir="/scratch/" chk=000236667-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000061 0.083590 0.028062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.561305e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1927.5127848724 260 604 260 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2284999999998 AuxInfo=1/0/N:22,21,20,14,19,16,13,17,12,10,15,18,11,8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,8.3,11.3,12.3,14.2,15.2,16.2/rA:38SOOOONN2N2N2CCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s6s10;s4s10;s2s12;s5s13;s6s8;s6s7;s7s15;s1s9s17;s8s9;s1;s20;s21;s10;s11;s12;s13;s14;s14;s3;s4;s16;s5;s19;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.303606 0.000000 8.653341 3.214512 0.000000 7.895392 3.198792 3.618572 0.000000 10.927387 3.767390 4.121690 4.128002 0.000000 5.174940 2.413881 3.721346 3.443855 5.873788 0.000000 3.566839 4.318866 5.803203 4.356054 7.613383 2.290868 0.000000 4.670209 4.001177 4.828801 5.834468 7.560799 2.469677 3.644012 0.000000 2.663131 6.029000 7.092854 7.420172 9.738549 4.081558 3.786575 2.446766 0.000000 7.557014 2.429171 1.464842 2.419517 4.204873 2.541209 4.465053 4.258818 6.319559 0.000000 6.588908 1.469123 2.491763 3.147799 4.654701 1.468580 3.714684 3.046000 5.176762 1.559698 0.000000 8.370828 2.430593 2.403998 1.472898 3.090327 3.366301 4.967873 5.456023 7.418935 1.543477 2.457576 0.000000 8.461932 1.490472 3.091630 2.509850 2.466658 3.464369 5.177620 5.354002 7.379110 2.433627 2.426949 1.545376 0.000000 9.756148 2.477434 3.269174 3.817045 1.473458 4.698702 6.615507 6.176803 8.398119 3.298461 3.406174 2.569304 1.542969 0.000000 4.168714 3.475199 4.654513 4.820014 7.109238 1.400701 2.329573 1.356825 2.700284 3.709818 2.533612 4.724727 4.730567 5.830207 0.000000 4.830787 3.164715 4.632931 3.111433 6.299762 1.405344 1.342036 3.572268 4.514677 3.235777 2.598100 3.630762 3.883312 5.338620 2.248483 0.000000 2.916297 4.465622 5.821848 5.241203 8.062191 2.259057 1.415194 2.498038 2.403035 4.692324 3.681205 5.520068 5.608188 6.882431 1.433013 2.188608 0.000000 1.811436 5.710589 6.980964 6.657653 9.389028 3.579953 2.619976 2.871787 1.369408 5.973814 4.915123 6.903184 6.946725 8.148793 2.415995 3.601469 1.423423 0.000000 3.964746 5.286487 6.141057 7.031222 8.907537 3.611533 4.116413 1.368087 1.364615 5.572260 4.390049 6.772524 6.670918 7.514188 2.256091 4.447423 2.731783 2.365060 0.000000 1.932100 7.320091 8.825892 7.273493 10.667743 5.291906 3.123281 5.664120 4.241071 7.536797 6.756148 8.057097 8.239221 9.679543 4.739710 4.451726 3.306822 2.987881 5.352339 0.000000 2.822545 7.897659 9.811386 8.008121 11.195825 6.162895 4.025779 6.578768 5.128022 8.479424 7.581630 8.825443 8.810131 10.240642 5.668594 5.272653 4.289748 3.969031 6.246683 1.501147 0.000000 3.834011 9.195200 11.091327 9.115172 12.394809 7.480224 5.288432 7.908521 6.325969 9.737461 8.899385 10.026840 10.045881 11.497199 7.009345 6.520613 5.613735 5.220841 7.511139 2.528050 1.358347 0.000000 7.166370 3.316430 2.139692 2.471300 5.130220 2.617501 4.136660 4.354161 6.144838 1.105563 2.222305 2.196619 3.364100 4.352988 3.679153 3.041243 4.446893 5.698451 5.548506 7.070800 8.136996 9.346548 0.000000 6.712863 2.099874 2.569891 4.204851 5.155456 2.057906 4.319711 2.520180 4.898241 2.222521 1.105724 3.344851 3.192946 3.790069 2.546897 3.415444 3.921492 4.937315 3.880928 7.179865 8.039675 9.384226 2.858464 0.000000 9.406096 3.335802 2.449453 2.138114 2.707725 4.399147 6.014166 6.356151 8.399393 2.189633 3.377351 1.104304 2.205023 2.627746 5.721847 4.688400 6.560668 7.929211 7.690259 9.082686 9.880426 11.061371 2.753847 4.102887 0.000000 8.592153 2.094888 4.154497 2.590560 2.685702 3.930908 5.244887 5.975519 7.787798 3.333569 3.216405 2.204040 1.107329 2.188512 5.201286 4.018937 5.864945 7.217158 7.222454 8.170679 8.583244 9.757147 4.107281 4.074535 2.828947 0.000000 9.863480 2.630065 4.061162 4.657908 2.151808 5.016764 6.914971 6.230155 8.417665 4.078309 3.792664 3.507128 2.178899 1.107053 5.998315 5.726519 7.069090 8.252015 7.506541 9.880498 10.329955 11.596022 5.161695 4.014159 3.712557 2.579613 0.000000 9.900068 2.834450 2.544649 4.155394 2.062793 4.772970 6.874039 5.994526 8.339384 3.036179 3.341671 2.720683 2.185708 1.100875 5.818186 5.602673 6.998266 8.215231 7.345601 9.971065 10.659986 11.947720 4.097354 3.495377 2.599164 3.097824 1.801411 0.000000 8.435645 3.767399 0.990323 4.359436 5.060145 3.828259 5.899003 4.465715 6.709539 2.027176 2.768150 3.284223 3.937183 4.122045 4.500571 4.869901 5.718025 6.741318 5.697259 8.789295 9.860392 11.148902 2.390461 2.524138 3.403042 5.005187 4.794094 3.327361 0.000000 8.667753 3.817839 4.321920 0.988954 3.967760 4.359041 5.105176 6.770830 8.324436 3.283700 4.022763 2.026387 2.843335 3.994886 5.738610 3.917446 6.092416 7.510498 7.965821 7.898743 8.527798 9.568188 3.393583 5.074774 2.340021 2.631537 4.845228 4.473139 5.144760 0.000000 5.735235 3.204781 4.611111 2.247913 5.774542 2.175476 2.168692 4.558995 5.600107 3.147323 2.905157 3.104247 3.498641 5.027480 3.280930 1.088008 3.250677 4.644417 5.512175 5.073099 5.793030 6.949711 2.961607 3.914471 4.113194 3.463567 5.531410 5.401367 5.033306 2.941029 0.000000 11.162474 4.075175 4.989966 4.475475 0.990038 6.268949 7.844198 8.020312 10.100640 4.893248 5.166965 3.664233 2.810423 2.029680 7.502905 6.571765 8.365202 9.691778 9.335104 10.811879 11.214024 12.375492 5.803253 5.728106 3.432997 2.644959 2.330915 2.876154 5.929258 4.178409 5.995029 0.000000 4.747112 5.974179 6.625522 7.923765 9.483120 4.537713 5.208711 2.100160 2.091603 6.263538 5.104241 7.527121 7.372934 8.053166 3.253438 5.486252 3.824490 3.330864 1.093303 6.299058 7.152939 8.377315 6.301449 4.407570 8.384327 7.993538 7.977686 7.792510 6.081648 8.865333 6.533625 9.942820 0.000000 2.459243 8.122334 9.343176 7.763115 11.370448 5.986990 3.819088 6.364176 4.868240 8.070167 7.445751 8.625425 8.966893 10.428815 5.461370 5.107953 4.050945 3.686279 6.011632 1.101455 2.173636 2.686667 7.475937 7.879353 9.600686 8.926932 10.710331 10.673586 9.265605 8.377018 5.657438 11.555146 6.923238 0.000000 2.476555 6.379657 7.867159 6.174430 9.628867 4.379650 2.124206 5.134136 4.184614 6.535787 5.827308 6.990781 7.218507 8.684265 4.041105 3.416599 2.650294 2.822281 5.083685 1.102990 2.177227 3.311285 6.074012 6.350730 8.009196 7.146536 8.940066 8.989434 7.896241 6.797130 3.982349 9.783539 6.116333 1.809921 0.000000 3.145177 7.356294 9.556319 7.779640 10.666068 5.861608 3.917070 6.285942 5.021859 8.235431 7.209686 8.507914 8.310550 9.689793 5.400091 5.049151 4.142319 3.932156 6.024232 2.214403 1.098852 2.130485 8.034082 7.655819 9.587809 8.031102 9.682117 10.169315 9.657220 8.277880 5.575433 10.624543 6.919975 3.128112 2.551849 0.000000 4.710735 9.725221 11.833066 9.745786 12.857548 8.192237 6.062870 8.641550 7.091581 10.465652 9.568937 10.658408 10.561270 11.987668 7.756590 7.231231 6.408494 6.038429 8.250348 3.525967 2.145247 1.095392 10.148300 10.066502 11.700917 10.186020 12.017398 12.509490 11.938777 10.135834 7.609116 12.760892 9.090486 3.778377 4.222547 2.478740 0.000000 4.107056 9.859126 11.512853 9.545860 13.029156 7.995277 5.749689 8.405599 6.731590 10.168452 9.440540 10.513274 10.673042 12.152047 7.510970 7.008563 6.082279 5.633703 7.964827 2.793435 2.146912 1.097260 9.670597 9.926457 11.515361 10.429027 12.325028 12.551245 11.526755 10.009005 7.421699 13.058680 8.818682 2.494306 3.648149 3.116636 1.868448 0.000000 C13H16N4O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2284999999998 AuxInfo=1/0/N:22,21,20,14,19,16,13,17,12,10,15,18,11,8,9,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,8.3,11.3,12.3,14.2,15.2,16.2/rA:38SOOOONN2N2N2CCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s6s10;s4s10;s2s12;s5s13;s6s8;s6s7;s7s15;s1s9s17;s8s9;s1;s20;s21;s10;s11;s12;s13;s14;s14;s3;s4;s16;s5;s19;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5255415 0.1167242 0.1031286 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72140 LenC2= 11716 LenP2D= 36505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.42D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1421.19607115303 -1421.18391826658 0.012152886446 -1421.47888239165 -0.294964125075 -1421.48553907720 -0.006656685546 -1421.51675776438 -0.031218687175 -1421.51966167617 -0.002903911796 -1421.52004634147 -0.000384665299 -1421.52008419362 -0.000037852149 -1421.52008910961 -0.000004915990 -1421.51984473983 0.000244369779 -1421.51984683669 -0.000002096856 -1421.51984559397 0.000001242712 -1421.51984725491 -0.000001660933 -1421.51984726637 -0.000000011461 -1421.51984726724 -0.000000000867 -1421.51984726745 -0.000000000219 -1421.51984726746 -0.000000000003 -1421.51984727 17 1.415915100012e+03 -7.192575042224e+03 2.427627310072e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 5.97D+02 1.75D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.90D+02 3.28D+00. 114 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.04D+00 7.59D-02. 114 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.33D-03 2.76D-03. 92 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.61D-07 4.54D-05. 15 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 3.26D-11 4.68D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 3.25D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 565 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.835 -22.566 216.101 3.821 -6.197 120.431 506.934 -41.290 424.645 9.480 -31.102 197.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4466.700S 2017-12-15T23:23:13.000+01:00 -88.09731 -18.79657 -18.79639 -18.79220 -18.78073 -14.07755 -14.01839 -14.01559 -14.00890 -10.01650 -9.99072 -9.98953 -9.98813 -9.98396 -9.97777 -9.97508 -9.97146 -9.95755 -9.95532 -9.92301 -9.91103 -9.89672 -7.69800 -5.72118 -5.71547 -5.70825 -0.99148 -0.96796 -0.96012 -0.95311 -0.94424 -0.90862 -0.84999 -0.81928 -0.74317 -0.73401 -0.72174 -0.71258 -0.67945 -0.64354 -0.62376 -0.60232 -0.59319 -0.58415 -0.56280 -0.53034 -0.52490 -0.50963 -0.49900 -0.49014 -0.47498 -0.46927 -0.45871 -0.45216 -0.44145 -0.42364 -0.42065 -0.41981 -0.41066 -0.39785 -0.39521 -0.38805 -0.38066 -0.37392 -0.35965 -0.35613 -0.33490 -0.32658 -0.32177 -0.31851 -0.31280 -0.30884 -0.29754 -0.29677 -0.27452 -0.26582 -0.26136 -0.25150 -0.24862 -0.24667 -0.24204 -0.22734 -0.22436 -0.20863 -0.19991 -0.08259 -0.05409 -0.04083 -0.02783 -0.01071 0.00851 0.01679 0.03015 0.03072 0.04810 0.06483 0.06899 0.08169 0.08974 0.10396 0.10633 0.11216 0.11630 0.12066 0.12168 0.12497 0.12903 0.13146 0.14059 0.14408 0.15233 0.15626 0.16419 0.17824 0.18564 0.18918 0.19616 0.19985 0.20980 0.21262 0.21889 0.22627 0.23072 0.23746 0.24771 0.25224 0.25639 0.26035 0.27531 0.28186 0.28227 0.28887 0.29541 0.30229 0.30524 0.31002 0.31280 0.31976 0.32490 0.33212 0.33777 0.33939 0.34503 0.34823 0.36006 0.37386 0.37503 0.38162 0.38789 0.39106 0.39195 0.40141 0.40684 0.42037 0.42428 0.43548 0.44742 0.46342 0.46827 0.47437 0.49234 0.49302 0.50996 0.51183 0.53229 0.54656 0.55495 0.56114 0.57000 0.58429 0.59513 0.60809 0.62681 0.62962 0.63208 0.64098 0.64848 0.66095 0.67226 0.68304 0.69683 0.70357 0.71965 0.73524 0.75422 0.76849 0.77326 0.78566 0.80011 0.81546 0.82416 0.83421 0.84671 0.86278 0.86830 0.87226 0.89491 0.91496 0.91656 0.94128 0.96195 0.96806 0.97900 0.98976 1.00461 1.01122 1.02582 1.02898 1.03497 1.06807 1.08737 1.10669 1.12027 1.13367 1.16064 1.17601 1.19549 1.19953 1.21374 1.22970 1.26800 1.27878 1.29976 1.33256 1.34213 1.36690 1.41288 1.41567 1.48901 1.51191 1.62095 1.69993 1.76269 1.78362 5.13398 5.13920 5.25630 7.47704 22.34718 22.38025 22.40298 22.45095 22.48814 22.49081 22.55471 22.57605 22.60202 22.61055 22.61719 22.68156 22.70228 31.46398 31.50789 31.51715 31.55528 41.45030 41.49515 41.50550 41.53175 191.73444 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.279859 -0.254028 -0.451794 -0.476197 -0.437163 -0.173835 -0.095624 -0.035042 0.013314 -0.157917 -0.113055 -0.135471 -0.073466 -0.396507 0.148831 -0.218542 0.145709 -0.378352 -0.378139 -0.775344 0.038293 -0.557106 0.270742 0.282981 0.284399 0.240179 0.224563 0.265660 0.357886 0.358353 0.322129 0.342709 0.249908 0.262527 0.342290 0.239218 0.220706 0.217325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O N N N N C C C C C C C C C C C C C 0.279859 -0.254028 -0.093908 -0.117844 -0.094453 -0.173835 -0.095624 -0.035042 0.013314 0.112825 0.169926 0.148928 0.166713 0.093717 0.148831 0.103586 0.145709 -0.378352 -0.128230 -0.170528 0.277511 -0.119075 0.00000 -1.77760813e+00 -1.36474074e+00 2.67480993e-01 2.96835500e+02 -2.25661779e+01 2.16101411e+02 3.82145557e+00 -6.19699349e+00 1.20430505e+02 -9.2796 -4.4256 -0.0005 0.0012 0.0015 1.9246 4.9607 22.3838 32.3240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.7422 22.3193 32.2072 39.0243 49.7163 78.0022 87.8628 107.5809 121.1441 125.1499 160.9220 188.9292 199.1330 222.9875 228.7258 239.3614 255.9992 261.1904 273.3052 293.1607 298.0010 308.1565 342.2792 377.2856 381.7666 416.3199 423.6482 457.0755 526.1348 530.1276 538.9893 563.8436 605.8702 628.8815 646.5364 655.6573 700.8016 708.4539 743.2141 789.2998 793.5608 818.6351 846.9790 882.0647 884.3639 888.6364 916.1589 922.8620 925.8376 943.5325 945.2938 947.5484 967.6853 995.9016 1004.1004 1016.0572 1024.9024 1050.5117 1075.3867 1088.1282 1103.9343 1109.2963 1146.7019 1156.8343 1169.0326 1180.7307 1201.9506 1222.0927 1249.3718 1258.4145 1260.0587 1273.2968 1285.5229 1291.5718 1294.2903 1295.7846 1306.4689 1314.3123 1331.1959 1344.2802 1362.8987 1374.0230 1383.7792 1390.6695 1411.6985 1420.7759 1444.0960 1462.9577 1474.6349 1510.2560 1537.0099 1648.5883 3005.7287 3007.6894 3010.3260 3031.9476 3032.6916 3052.7065 3089.4605 3098.8676 3110.6526 3117.3938 3174.1857 3201.2371 3229.2707 3569.0677 3571.6000 3588.4758 4.5194 5.3677 5.9230 5.7842 7.2982 2.7235 5.2565 5.7074 5.3065 5.0624 5.3893 4.5585 6.0804 4.6964 2.8008 4.6496 4.8647 1.5703 2.8253 1.2416 1.1640 3.9998 3.9431 4.9874 4.1276 2.9456 4.4677 5.6330 5.2377 4.8302 5.2491 3.1787 9.8693 7.4071 6.9785 6.1990 2.1282 7.2402 4.6279 7.0057 9.6705 9.2280 2.4445 2.5921 1.5165 1.7215 3.4930 1.4312 2.8647 2.4082 1.7899 2.1657 4.8813 3.6478 1.1520 3.7144 4.7417 1.6321 2.0141 3.9400 2.5465 2.0289 1.3941 1.5624 3.7383 1.2124 1.8614 1.3373 1.2874 1.8575 1.5531 1.2419 1.8343 1.6495 1.8133 3.2247 1.6835 1.3917 1.3118 1.3638 6.3474 1.2313 1.4445 1.6691 1.5619 1.1657 3.7498 1.1306 1.0754 8.7766 10.1771 4.4984 1.0617 1.0667 1.0843 1.0857 1.0874 1.0880 1.0611 1.1015 1.1020 1.0967 1.0924 1.1145 1.1011 1.0667 1.0666 1.0666 0.0000 0.0016 0.0036 0.0052 0.0106 0.0098 0.0239 0.0389 0.0459 0.0467 0.0822 0.0959 0.1421 0.1376 0.0863 0.1570 0.1878 0.0631 0.1243 0.0629 0.0609 0.2238 0.2722 0.4183 0.3544 0.3008 0.4724 0.6934 0.8543 0.7998 0.8985 0.5954 2.1345 1.7260 1.7187 1.5701 0.6158 2.1410 1.5061 2.5715 3.5881 3.6437 1.0332 1.1883 0.6988 0.8009 1.7274 0.7182 1.4468 1.2631 0.9423 1.1457 2.6931 2.1317 0.6843 2.2593 2.9346 1.0612 1.3724 2.7486 1.8285 1.4710 1.0801 1.2319 3.0101 0.9959 1.5844 1.1768 1.1840 1.7331 1.4529 1.1863 1.7860 1.6212 1.7897 3.1901 1.6930 1.4164 1.3696 1.4521 6.9466 1.3696 1.6297 1.9019 1.8339 1.3864 4.6074 1.4256 1.3778 11.7945 14.1654 7.2033 5.6512 5.6855 5.7893 5.8802 5.8926 5.9740 5.9675 6.2319 6.2824 6.2797 6.4848 6.7295 6.7650 8.0055 8.0166 8.0924 0.0478 0.3031 0.0030 0.3190 0.0689 3.0955 3.8377 0.3976 4.5468 1.8109 0.7877 7.3870 2.0004 10.0201 7.5968 11.6282 1.8801 85.1375 5.0604 232.3932 121.0871 37.8128 28.7757 6.9519 8.1984 6.7657 4.7174 1.2346 18.8879 2.5324 4.0720 15.1761 0.6975 4.9138 12.7922 12.0171 26.4281 20.4156 20.2941 120.1690 3.8483 16.9251 46.0241 22.1787 13.6917 26.9765 58.5295 10.6430 4.1833 5.9129 68.1276 38.0672 146.6587 149.7689 10.2582 69.8317 208.0570 37.2889 4.1891 7.5799 35.1945 18.4923 27.1540 29.0004 84.6337 23.2271 221.7350 1.5502 8.6773 11.4482 3.8007 12.6900 34.4103 23.7150 19.1684 65.9183 10.8041 9.4460 12.3342 26.2031 50.2099 4.6241 19.3740 51.8303 0.5644 6.1002 31.7007 13.0808 10.5499 369.0216 76.1362 11.3970 81.9040 37.5808 34.1569 10.0988 17.1360 10.9650 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